BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKX

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N3 O3 S2

InChI:

InChI=1S/C18H16ClN3O3S2/c1-11-4-3-5-20-17(11)12-6-16(26-10-12)18(23)21-14-7-13(19)8-15(9-14)22-27(2,24)25/h3-10,22H,1-2H3,(H,21,23)

InChIKey:

VDGNPEFFHQRGOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cccnc1c2cc(sc2)C(=O)Nc3cc(cc(c3)Cl)NS(=O)(=O)C
ACDLabs 14.52	CS(=O)(=O)Nc1cc(cc(Cl)c1)NC(=O)c1cc(cs1)c1ncccc1C
CACTVS 3.385	Cc1cccnc1c2csc(c2)C(=O)Nc3cc(Cl)cc(N[S](C)(=O)=O)c3

Name:

(4M)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).